[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate

C20H24N4O3 — CID 55473187

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
SMILESCc1nn(C)c(C)c1CCC(=O)OCC(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C20H24N4O3/c1-15-18(16(2)23(3)22-15)10-11-20(26)27-14-19(25)24(13-7-12-21)17-8-5-4-6-9-17/h4-6,8-9H,7,10-11,13-14H2,1-3H3
InChIKeyPTCKVYXBSQZCEP-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.46
Rot. Bonds8

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate (PubChem CID 55473187) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
PubChem CID55473187
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
SMILESCc1nn(C)c(C)c1CCC(=O)OCC(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C20H24N4O3/c1-15-18(16(2)23(3)22-15)10-11-20(26)27-14-19(25)24(13-7-12-21)17-8-5-4-6-9-17/h4-6,8-9H,7,10-11,13-14H2,1-3H3
InChIKeyPTCKVYXBSQZCEP-UHFFFAOYSA-N
XLogP2.46
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 46673253
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-phenothiazin-10-ylpropanoate
CID 2433979
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate
CID 2338179
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2433393
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate
CID 2123041
[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 46673427
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 55315532
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2391654
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 41483208
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(benzenesulfonyl)propanoate
CID 18290567
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8966058
[2-(N-ethylanilino)-2-oxoethyl] 3-phenylpropanoate
CID 2391741

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate (CID 55473187) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate is Cc1nn(C)c(C)c1CCC(=O)OCC(=O)N(CCC#N)c1ccccc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate?
The InChIKey is PTCKVYXBSQZCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-15-18(16(2)23(3)22-15)10-11-20(26)27-14-19(25)24(13-7-12-21)17-8-5-4-6-9-17/h4-6,8-9H,7,10-11,13-14H2,1-3H3.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate has a molecular weight of 368.44 g/mol, XLogP of 2.46, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate is sourced from PubChem (CID 55473187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).